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cluster:215 [2023/11/16 13:58] hmeij07 [Miniconda3-py311] |
cluster:215 [2023/12/14 19:45] hmeij07 [Miniconda3-py311] |
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</ | </ | ||
- | * **mdtraj, matplotlib, pandas** | + | |
< | < | ||
Line 135: | Line 135: | ||
</ | </ | ||
+ | * ** hoomd, cuda ** | ||
+ | * hoomd v4.3.0 with cuda toolkit 11.6 | ||
+ | * https:// | ||
+ | |||
+ | < | ||
+ | |||
+ | module load cuda/11.6 | ||
+ | which nvcc | ||
+ | echo $CUDA_HOME | ||
+ | |||
+ | module load miniconda3/ | ||
+ | |||
+ | export CONDA_OVERRIDE_CUDA=" | ||
+ | which conda | ||
+ | conda install " | ||
+ | |||
+ | cudatoolkit | ||
+ | hoomd | ||
+ | |||
+ | # starrlab | ||
+ | |||
+ | [hmeij@n100 ~]$ python3 | ||
+ | Python 3.11.5 | packaged by conda-forge | (main, Aug 27 2023, 03:34:09) [GCC 12.3.0] on linux | ||
+ | Type " | ||
+ | >>> | ||
+ | >>> | ||
+ | >>> | ||
+ | >>> | ||
+ | >>> | ||
+ | >>> | ||
+ | |||
+ | </ | ||
+ | |||
+ | * **seaborn** | ||
+ | * https:// | ||
+ | * statistical data visualization | ||
+ | * also on centos7 counterpart | ||
+ | |||
+ | |||
+ | < | ||
+ | |||
+ | Successfully installed seaborn-0.13.0 | ||
+ | [hmeij@cottontail2 ~]$ python3 | ||
+ | Python 3.11.5 | packaged by conda-forge | (main, Aug 27 2023, 03:34:09) [GCC 12.3.0] on linux | ||
+ | Type " | ||
+ | >>> | ||
+ | >>> | ||
+ | |||
+ | </ | ||
===== Pytraj ==== | ===== Pytraj ==== | ||